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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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硼氮掺杂富勒烯c34bn的分子第一超极化率理论研究
, PP. 68-73
Keywords: c34bn富勒烯,cphf,第一超极化率
Abstract:
利用hf/3-21g方法优化了c34bn的17种异构体的结构.通过频率分析考察了优化的结构是否稳定.利用cphf/3-21g方法计算了体系的第一超极化率.结果表明,c34bn中b和n原子的取代位置、体系的共轭程度、极化率和偶级矩明显地影响体系的第一超极化率.
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